Badhin Gómez
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View article: Inhibition of Casein Kinase 1δ as a Novel Therapeutic Strategy for Amyotrophic Lateral Sclerosis: A Theoretical Study
Inhibition of Casein Kinase 1δ as a Novel Therapeutic Strategy for Amyotrophic Lateral Sclerosis: A Theoretical Study Open
Amyotrophic Lateral Sclerosis is a progressive neurodegenerative disease characterized by the degeneration of motor neurons and the pathological accumulation of phosphorylated TDP-43. Casein kinase one delta (CK1δ) has been identified as a…
View article: EP04.01 A THEORETICAL STUDY ON THE EFFICACY AND MECHANISM OF COMBINED YAP-1 AND PARP-1 INHIBITORS IN THE TREATMENT OF GLIOBLASTOMA MULTIFORME USING PERUVIAN MACA (LEPIDIUM MEYENII)
EP04.01 A THEORETICAL STUDY ON THE EFFICACY AND MECHANISM OF COMBINED YAP-1 AND PARP-1 INHIBITORS IN THE TREATMENT OF GLIOBLASTOMA MULTIFORME USING PERUVIAN MACA (LEPIDIUM MEYENII) Open
BACKGROUND Glioblastoma multiforme (GBM) is one of the most aggressive and treatment-resistant forms of brain cancer. Current therapeutic strategies, including surgery, chemotherapy, and radiotherapy, often fail due to the tumor’s ability …
View article: Anticonvulsant Effects of Synthetic N-(3-Methoxybenzyl)oleamide and N-(3-Methoxybenzyl)linoleamide Macamides: An In Silico and In Vivo Study
Anticonvulsant Effects of Synthetic N-(3-Methoxybenzyl)oleamide and N-(3-Methoxybenzyl)linoleamide Macamides: An In Silico and In Vivo Study Open
Epilepsy is a chronic neurological disorder that affects nearly 50 million people worldwide. Experimental evidence suggests that epileptic neurons are linked to the endocannabinoid system and that inhibition of the FAAH enzyme could have n…
View article: A Theoretical Study on the Efficacy and Mechanism of Combined YAP-1 and PARP-1 Inhibitors in the Treatment of Glioblastoma Multiforme Using Peruvian Maca Lepidium meyenii
A Theoretical Study on the Efficacy and Mechanism of Combined YAP-1 and PARP-1 Inhibitors in the Treatment of Glioblastoma Multiforme Using Peruvian Maca Lepidium meyenii Open
Glioblastoma multiforme (GBM) is one of the most aggressive and treatment-resistant forms of brain cancer. Current therapeutic strategies, including surgery, chemotherapy, and radiotherapy, often fail due to the tumor’s ability to develop …
View article: Aqueous Media Arsenic (V) Removal by Using Iron Oxide-Coated Ignimbrite
Aqueous Media Arsenic (V) Removal by Using Iron Oxide-Coated Ignimbrite Open
Arsenate As (V) is a toxic aquifer/underground water element with a high potential to harm humans. Adequate treatment of arsenic-contaminated water is vital to ensure public health. The present investigation describes As (V) removal by iro…
View article: A Theoretical Study of the Interaction of PARP-1 with Natural and Synthetic Inhibitors: Advances in the Therapy of Triple-Negative Breast Cancer
A Theoretical Study of the Interaction of PARP-1 with Natural and Synthetic Inhibitors: Advances in the Therapy of Triple-Negative Breast Cancer Open
In the current study, we have investigated the secondary metabolites present in ethnomedical plants used for medicinal purposes—Astilbe chinensis (EK1), Scutellaria barbata D. Don (EK2), Uncaria rhynchophylla (EK3), Fallugia paradoxa (EK4)…
View article: A Theoretical Study About Naturally Occurring Saponin (Oleanolic Acid) as Possible Inhibitor of Pfn2
A Theoretical Study About Naturally Occurring Saponin (Oleanolic Acid) as Possible Inhibitor of Pfn2 Open
Colorectal cancer (CRC) has a high mortality rate and has recently involved human profilin II (Pfn2), an actin-binding protein promoter of its invasiveness and progression. This work evaluated the binding affinity of oleanolic acid (Natura…
View article: Study of the Rv1417 and Rv2617c Membrane Proteins and Their Interactions with Nicotine Derivatives as Potential Inhibitors of Erp Virulence-Associated Factor in Mycobacterium tuberculosis: An In Silico Approach
Study of the Rv1417 and Rv2617c Membrane Proteins and Their Interactions with Nicotine Derivatives as Potential Inhibitors of Erp Virulence-Associated Factor in Mycobacterium tuberculosis: An In Silico Approach Open
The increasing emergence of Mycobacterium tuberculosis (Mtb) strains resistant to traditional anti-tuberculosis drugs has alarmed health services worldwide. The search for new therapeutic targets and effective drugs that counteract the vir…
View article: Theoretical Study at the Molecular Mechanics Level of the Interaction of Tetracycline and Chloramphenicol with the Antibiotic Receptors Present in Enterococcus faecalis (Q839F7) and Streptococcus mutans (Q8DS20)
Theoretical Study at the Molecular Mechanics Level of the Interaction of Tetracycline and Chloramphenicol with the Antibiotic Receptors Present in Enterococcus faecalis (Q839F7) and Streptococcus mutans (Q8DS20) Open
When dental infections occur, various types of antibiotics are used to combat them. The most common antibiotics to be used are tetracycline and chloramphenicol; likewise, the most common bacteria in dental infections are Enterococcus faeca…
View article: Oleanolic Acid as a Possible Inhibitor of Pfn2: In silico Approach
Oleanolic Acid as a Possible Inhibitor of Pfn2: In silico Approach Open
Colorectal cancer (CRC) has a high mortality rate and has recently involved human profilin II (Pfn2), an actin-binding protein promoter of its invasiveness and progression. This work evaluated the binding affinity of oleanolic acid (Natura…
View article: Novel In Silico Insights into Rv1417 and Rv2617c as Potential Protein Targets: The Importance of the Medium on the Structural Interactions with Exported Repetitive Protein (Erp) of Mycobacterium tuberculosis
Novel In Silico Insights into Rv1417 and Rv2617c as Potential Protein Targets: The Importance of the Medium on the Structural Interactions with Exported Repetitive Protein (Erp) of Mycobacterium tuberculosis Open
Nowadays, tuberculosis is the second leading cause of death from a monopathogenic transmitted disease, only ahead of COVID-19. The role of exported repetitive protein (Erp) in the virulence of Mycobacterium tuberculosis has been extensivel…
View article: In Silico Analysis of the Antagonist Effect of Enoxaparin on the ApoE4–Amyloid-Beta (Aβ) Complex at Different pH Conditions
In Silico Analysis of the Antagonist Effect of Enoxaparin on the ApoE4–Amyloid-Beta (Aβ) Complex at Different pH Conditions Open
Apolipoprotein E4 (ApoE4) is thought to increase the risk of developing Alzheimer’s disease. Several studies have shown that ApoE4-Amyloid β (Aβ) interactions can increment amyloid depositions in the brain and that this can be augmented at…
View article: Identification and Characterization of Peruvian Native Bacterial Strains as Bioremediation of Hg-Polluted Water and Soils Due to Artisanal and Small-Scale Gold Mining in the Secocha Annex, Arequipa
Identification and Characterization of Peruvian Native Bacterial Strains as Bioremediation of Hg-Polluted Water and Soils Due to Artisanal and Small-Scale Gold Mining in the Secocha Annex, Arequipa Open
The water and soils pollution due to mercury emissions from mining industries represents a serious environmental problem and continuous risk to human health. Although many strategies have been designed for the recovery or elimination of th…
View article: Saponins as a Potential PFN2 Inhibitor: In silico Approach
Saponins as a Potential PFN2 Inhibitor: In silico Approach Open
Colorectal cancer (CRC) disease has a high mortality rate and has recently involved human profilin II (Pfn2), an actin-binding protein, as a promoter of its invasiveness and progression. This work evaluated the binding affinity of oleanoli…
View article: Structural and Functional Analysis of Female Sex Hormones against SARS-CoV-2 Cell Entry
Structural and Functional Analysis of Female Sex Hormones against SARS-CoV-2 Cell Entry Open
Emerging evidence suggests that males are more susceptible to severe infection by the SARS-CoV-2 virus than females. A variety of mechanisms may underlie the observed gender-related disparities including differences in sex hormones. Howeve…
View article: Structural and Energetic Affinity of Annocatacin B with ND1 Subunit of the Human Mitochondrial Respiratory Complex I as a Potential Inhibitor: An In Silico Comparison Study with the Known Inhibitor Rotenone
Structural and Energetic Affinity of Annocatacin B with ND1 Subunit of the Human Mitochondrial Respiratory Complex I as a Potential Inhibitor: An In Silico Comparison Study with the Known Inhibitor Rotenone Open
ND1 subunit possesses the majority of the inhibitor binding domain of the human mitochondrial respiratory complex I. This is an attractive target for the search for new inhibitors that seek mitochondrial dysfunction. It is known, from in v…
View article: Molecular Dynamics Simulations and MM/PBSA Analysis of Annocatacin B in ND1 Subunit of Human Mitochondrial Respiratory Complex I
Molecular Dynamics Simulations and MM/PBSA Analysis of Annocatacin B in ND1 Subunit of Human Mitochondrial Respiratory Complex I Open
ND1 subunit possesses the majority of the inhibitor binding domain of the human MRC-I. This is an attractive target for the search for new inhibitors that seek mitochondrial dysfunction. It is known, from in vitro experiments, some metabol…
View article: Chapter 1. QM/MM with Auxiliary DFT in deMon2k
Chapter 1. QM/MM with Auxiliary DFT in deMon2k Open
International audience
View article: Effect of pH on the Supramolecular Structure of Helicobacter pylori Urease by Molecular Dynamics Simulations
Effect of pH on the Supramolecular Structure of Helicobacter pylori Urease by Molecular Dynamics Simulations Open
The effect of pH on the supramolecular structure of Helicobacter pylori urease was studied by means of molecular dynamics simulations at seven different pHs. Appropriate urease charge distributions were calculated using a semi-grand canoni…
View article: Heat-Stable Hazelnut Profilin: Molecular Dynamics Simulations and Immunoinformatics Analysis
Heat-Stable Hazelnut Profilin: Molecular Dynamics Simulations and Immunoinformatics Analysis Open
Heat treatment can modify the allergenic potential, reducing allergenicity in specific proteins. Profilins are one of the important hazelnut allergens; these proteins are considered panallergens due to their high capacity for cross-reactiv…
View article: Molecular Dynamics Simulation of Kynurenine Aminotransferase Type II with Nicotine as a Ligand: A Possible Biochemical Role of Nicotine in Schizophrenia
Molecular Dynamics Simulation of Kynurenine Aminotransferase Type II with Nicotine as a Ligand: A Possible Biochemical Role of Nicotine in Schizophrenia Open
Homodimeric KATII is an enzyme involved in l-kynurenine transamination to kynurenic acid. The increase in kynurenic acid concentration is predominant in schizophrenia and other disorders. Currently, the search for new KATII inhibitors cont…
View article: Art v 4 Protein Structure as a Representative Template for Allergen Profilins: Homology Modeling and Molecular Dynamics
Art v 4 Protein Structure as a Representative Template for Allergen Profilins: Homology Modeling and Molecular Dynamics Open
Profilins are panallergenic proteins of clinical relevance. We compared three groups of three-dimensional structures from six vegetable profilins. The first group was composed of crystal structures obtained by X-ray diffraction. The second…
View article: Exoskeleton gait training after spinal cord injury: An exploratory study on secondary health conditions
Exoskeleton gait training after spinal cord injury: An exploratory study on secondary health conditions Open
Training seemed not to provoke new pain. Spasticity decreased after a single training session. SCIM III and quality of life increased longitudinally for subsets of participants.